Mrv2104 03152310102D          

 27 28  0  0  0  0            999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5007    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  7 15  1  0  0  0  0
 16  8  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
 17 25  1  6  0  0  0
 18 27  1  1  0  0  0
 19 26  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002766

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(CC(O)C(O)=O)C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H20O11/c1-25-8-3-2-6(4-7(17)14(21)22)5-9(8)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16-20H,4H2,1H3,(H,21,22)(H,23,24)/t7?,10-,11-,12+,13-,16+/s2

> <INCHI_KEY>
ATBSVFCQRJGNKZ-HVFJAJQANA-N

> <FORMULA>
C16H20O11

> <MOLECULAR_WEIGHT>
388.325

> <EXACT_MASS>
388.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997636124444258

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87138482476588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-[5-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.2245332929999997

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4871595241960978

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.880535069106352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279769341314

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
83.9147

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-[5-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$